[
  {
    "molid": "mol19301",
    "smiles": "CN1CC(N)=NC(C)(c2cccc(NC(=O)c3ccc(Cl)cn3)c2)C1=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN1CC(N)=N[C@@](C)(c2cccc(NC(=O)c3ccc(Cl)cn3)c2)C1=O",
        "std_free_energy": -6.020839214324951,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN1CC(N)=[NH+][C@@](C)(c2cccc(NC(=O)c3ccc(Cl)cn3)c2)C1=O",
        "std_free_energy": -6.796535968780518,
        "relative_population": 0.9674092630046431
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]